Crystallography Open Database

Information card for entry 2003761

2003760 << 2003761 >> 2003762

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2003761.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(-)-(1S,2S,5R)-1-(N,N-Dimethylsulfamoylmethyl)-2-isopropyl-5-methylcyclohexan- 1-ol
Formula	C13 H27 N O3 S
Calculated formula	C13 H27 N O3 S
SMILES	S(=O)(=O)(N(C)C)C[C@@]1(O)[C@@H](CC[C@H](C1)C)C(C)C
Title of publication	Absolute Configuration of a Substituted Cyclohexanol
Authors of publication	Linden, A.; Stanchev, S.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	8
Pages of publication	1694 - 1696
a	10.609 ± 0.003 Å
b	10.879 ± 0.003 Å
c	13.419 ± 0.001 Å
α	90°
β	100.14 ± 0.01°
γ	90°
Cell volume	1524.6 ± 0.6 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for all reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0309
Goodness-of-fit parameter for significantly intense reflections	1.705
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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